Compound Detail
CHEMBL1079983
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COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL1079983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNAWXFHJMUGSMC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
6.13
ALogP
8
HBA
1
HBD
100.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 7.92 | 7.845 | 12.0 | 2 |
| Peroxisome proliferator-activated receptor delta CHEMBL2458 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 106948.5 | ng.hr.mL-1 | Mus musculus |
| Cmax | 17300.0 | nM | Mus musculus |
| F | 140.0 | % | Mus musculus |
| T1/2 | 4.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at human PPARdelta ligand binding domain by FRET assay | 19928766 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 17.0 | nM | 7.77 | Agonist activity at human PPARdelta ligand binding domain expressed in human 293... | 19928766 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 90.0 | nM | 7.05 | Agonist activity at mouse PPARdelta by FRET assay | 19928766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor delta | 6 |
| 19928766 | 10.1021/jm9007399 | Mus musculus | 6 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor alpha | 1 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine